7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H22BrNO6 — CID 18820358

About 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18820358) has the molecular formula C27H22BrNO6 and a molecular weight of 536.38 g/mol. Its IUPAC name is 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18820358
• Molecular Formula: C27H22BrNO6
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.06
• IUPAC Name: 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C27H22BrNO6/c1-3-11-34-21-9-7-16(13-22(21)32-4-2)24-23-25(30)19-14-17(28)8-10-20(19)35-26(23)27(31)29(24)15-18-6-5-12-33-18/h3,5-10,12-14,24H,1,4,11,15H2,2H3
• InChIKey: CYALFUISWHKXTC-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 82.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18820358) is 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2Cc2ccco2)cc1OCC.

What is the InChIKey of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CYALFUISWHKXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO6/c1-3-11-34-21-9-7-16(13-22(21)32-4-2)24-23-25(30)19-14-17(28)8-10-20(19)35-26(23)27(31)29(24)15-18-6-5-12-33-18/h3,5-10,12-14,24H,1,4,11,15H2,2H3.

What are the key properties of 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 536.38 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(furan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18820358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).